Wall clock time and date at job start Mon Jan 13 2020 20:34:55 AMSOL-version 7.1 by G. D. Hawkins, D. J. Giesen, G. C. Lynch, C. C. Chambers, I. Rossi, J. W. Storer, J. Li, J. D. Thompson, P. Winget, B. J. Lynch, D. Rinaldi, D. A. Liotard, C. J. Cramer, and D. G. Truhlar Copyright 2004 by Regents of the University of Minnesota. All rights reserved. Notice: recipients of this code are asked to comply with the user agreement in Section 1 of the documentation file. ******************************************************************************* * 1SCF - SCF CALCULATION WITHOUT GEOMETRY OPTIMIZATION * - USE EF ROUTINE FOR MINIMUM SEARCH (DEFAULT) * GEO-OK - OVERRIDE INTERATOMIC DISTANCE CHECK * TLIMIT= - A TIME OF 15. SECONDS REQUESTED * CHARGE - CHARGE ON SYSTEM= -1 * AM1 - THE AM1 HAMILTONIAN TO BE USED * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* Atom NO. Chemical Bond length Bond angle Dihedral angle number (k) symbol (angstroms) (degrees) (degrees) (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC 1 1 O 2 2 C 1.21279 * 1 3 3 C 1.50700 * 120.00340 * 2 1 4 4 C 1.53006 * 109.47072 * 0.02562 * 3 2 1 5 5 C 1.50700 * 109.47072 * 180.02562 * 4 3 2 6 6 C 1.38065 * 120.14161 * 264.99482 * 5 4 3 7 7 C 1.38391 * 120.05793 * 179.97438 * 6 5 4 8 8 C 1.38373 * 120.37906 * 359.97438 * 7 6 5 9 9 C 1.37972 * 120.07178 * 359.97438 * 8 7 6 10 10 C 1.39089 * 120.14578 * 84.72162 * 5 4 3 11 Xx 1.57027 * 132.97120 * 0.59389 * 10 5 4 12 11 O 1.41996 * 126.47986 * 359.39973 * 11 10 5 13 12 O 1.42104 * 107.04149 * 179.59715 * 11 10 5 14 13 C 1.42658 * 108.78793 * 359.80546 * 13 11 10 15 14 N 1.34776 * 119.99916 * 180.02562 * 2 1 3 16 15 C 1.47077 * 120.88247 * 359.97438 * 15 2 1 17 16 C 1.53246 * 108.52284 * 128.79469 * 16 15 2 18 17 N 1.46898 * 109.33920 * 53.82904 * 17 16 15 19 18 C 1.38170 * 111.00021 * 172.74867 * 18 17 16 20 19 N 1.33228 * 126.71931 * 359.68437 * 19 18 17 21 20 N 1.28928 * 107.50186 * 179.87189 * 20 19 18 22 21 N 1.28703 * 109.21643 * 0.40649 * 21 20 19 23 22 N 1.28924 * 109.21703 * 359.74388 * 22 21 20 24 23 C 1.46897 * 111.27265 * 296.89822 * 18 17 16 25 24 C 1.47081 * 120.88219 * 179.97438 * 15 2 1 26 25 H 1.09004 * 109.47107 * 120.00329 * 3 2 1 27 26 H 1.08997 * 109.47663 * 240.00635 * 3 2 1 28 27 H 1.09004 * 109.46954 * 299.99848 * 4 3 2 29 28 H 1.08997 * 109.46827 * 59.99549 * 4 3 2 30 29 H 1.08008 * 119.97252 * 0.02562 * 6 5 4 31 30 H 1.08002 * 119.81193 * 180.02562 * 7 6 5 32 31 H 1.08001 * 119.96052 * 180.02562 * 8 7 6 33 32 H 0.96695 * 114.00360 * 180.20754 * 12 11 10 34 33 H 1.08997 * 109.51192 * 240.02403 * 14 13 11 35 34 H 1.09001 * 109.46674 * 119.96769 * 14 13 11 36 35 H 1.09006 * 109.62659 * 9.08877 * 16 15 2 37 36 H 1.08993 * 109.63048 * 248.50248 * 16 15 2 38 37 H 1.08997 * 109.49034 * 173.79182 * 17 16 15 39 38 H 1.09005 * 109.49043 * 293.87421 * 17 16 15 40 39 H 1.08999 * 109.49205 * 303.14494 * 24 18 17 41 40 H 1.08998 * 109.49603 * 183.06248 * 24 18 17 42 41 H 1.08997 * 109.62944 * 350.90922 * 25 15 2 43 42 H 1.08999 * 109.63243 * 111.49320 * 25 15 2 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 8 0.0000 0.0000 0.0000 2 6 1.2128 0.0000 0.0000 3 6 1.9664 1.3051 0.0000 4 6 0.9721 2.4681 0.0006 5 6 1.7257 3.7731 0.0000 6 6 1.9830 4.4257 1.1892 7 6 2.6757 5.6238 1.1866 8 6 3.1151 6.1755 -0.0038 9 6 2.8646 5.5318 -1.1982 10 6 2.1700 4.3226 -1.1980 11 8 1.4168 2.6853 -3.1692 12 8 2.6999 4.8506 -3.4857 13 6 3.2028 5.8712 -2.6251 14 7 1.8866 -1.1672 -0.0005 15 6 1.1709 -2.4521 -0.0005 16 6 1.7289 -3.3202 -1.1335 17 7 3.1879 -3.4218 -0.9951 18 6 3.7094 -4.3258 -1.9006 19 7 3.0280 -5.0403 -2.7951 20 7 3.8781 -5.7580 -3.4468 21 7 5.0608 -5.5300 -2.9932 22 7 4.9913 -4.6580 -2.0461 23 6 3.8293 -2.1076 -1.1344 24 6 3.3573 -1.1899 -0.0011 25 1 2.5931 1.3627 0.8900 26 1 2.5930 1.3629 -0.8900 27 1 0.3451 2.4105 -0.8892 28 1 0.3458 2.4101 0.8908 29 1 1.6442 4.0003 2.1224 30 1 2.8752 6.1306 2.1192 31 1 3.6554 7.1106 0.0021 32 1 1.4518 2.5789 -4.1296 33 1 2.7498 6.8266 -2.8899 34 1 4.2851 5.9387 -2.7355 35 1 0.1070 -2.2786 -0.1623 36 1 1.3218 -2.9553 0.9545 37 1 1.2882 -4.3156 -1.0797 38 1 1.4855 -2.8654 -2.0938 39 1 3.5566 -1.6698 -2.0947 40 1 4.9117 -2.2237 -1.0814 41 1 3.7390 -0.1819 -0.1632 42 1 3.7180 -1.5718 0.9539 There are 63 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 63 No. of singly occupied orbitals= 1 REFERENCES FOR PARAMETERS IN GAS-PHASE HAMILTONIAN: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) REFERENCE FOR CHARGE MODEL 2: J. Li, J. Xing, C. J. Cramer, and D. G. Truhlar, J. Chem. Phys. 111 (1999) 885. REFERENCE FOR THE PARAMETERIZATION OF THE SM5.42R SOLVATION MODEL: J. Li, T. Zhu, G. D. Hawkins, P. Winget, D. A. Liotard, C. J. Cramer, and D. G. Truhlar, Theor. Chem. Acc. 103 (1999) 9-63 P. Winget, J. D. Thompson C. J. Cramer,and D. G. Truhlar, J. Phys. Chem. B. submitted. CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300019936554.mol2 43 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 20:34:55 Heat of formation + Delta-G solvation = 180.326107 kcal Electronic energy + Delta-G solvation = -29855.833772 eV Core-core repulsion = 25494.564565 eV Total energy + Delta-G solvation = -4361.269207 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 330.158 amu Computer time = 11.27 seconds Orbital eigenvalues (eV) -41.02626 -40.60851 -39.97030 -37.73473 -35.72794 -34.37420 -34.31199 -32.35125 -31.48338 -31.16821 -30.60580 -30.12734 -29.00545 -26.56963 -26.03180 -25.07093 -23.47450 -22.31451 -21.66544 -21.08815 -20.24669 -19.89759 -18.67706 -17.47575 -16.76825 -16.63787 -15.97325 -15.67987 -15.44765 -15.23022 -15.12751 -14.79520 -14.76259 -14.41491 -14.16457 -14.14607 -13.82266 -13.69212 -13.40854 -13.26200 -13.05138 -12.50879 -12.48850 -12.26814 -11.97398 -11.87476 -11.46769 -11.31913 -11.13336 -10.89684 -10.81093 -10.18612 -10.13727 -9.99101 -9.72445 -9.33985 -9.20976 -9.04268 -8.99630 -8.51229 -8.37090 -8.32135 -6.90205 -5.80808 -2.20926 0.11750 0.18505 2.54830 2.61506 2.96823 3.55279 3.66555 3.89749 4.00641 4.10687 4.19897 4.38014 4.52494 4.58200 4.62389 4.68962 4.77268 4.90078 5.03378 5.14339 5.15913 5.18579 5.19585 5.28050 5.34499 5.36421 5.41283 5.47916 5.61491 5.62605 5.67026 5.78911 5.82645 5.89986 6.08798 6.20423 6.22642 6.37431 6.52058 6.75174 7.04049 7.09944 7.43494 7.86522 7.98077 8.15032 8.34977 8.66553 11.34290 Molecular weight = 330.16amu Principal moments of inertia in cm(-1) A = 0.015687 B = 0.002924 C = 0.002717 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1784.438007 B = 9574.984721 C =10303.035997 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.546 6.546 2 C 0.519 3.481 3 C -0.136 4.136 4 C -0.068 4.068 5 C -0.078 4.078 6 C -0.086 4.086 7 C -0.097 4.097 8 C -0.105 4.105 9 C -0.077 4.077 10 C 0.256 3.744 11 O -0.532 6.532 12 O -0.463 6.463 13 C 0.091 3.909 14 N -0.610 5.610 15 C 0.117 3.883 16 C 0.060 3.940 17 N -0.433 5.433 18 C 0.227 3.773 19 N -0.407 5.407 20 N -0.189 5.189 21 N -0.190 5.190 22 N -0.388 5.388 23 C 0.051 3.949 24 C 0.113 3.887 25 H 0.097 0.903 26 H 0.101 0.899 27 H 0.100 0.900 28 H 0.094 0.906 29 H 0.163 0.837 30 H 0.152 0.848 31 H 0.160 0.840 32 H 0.357 0.643 33 H 0.068 0.932 34 H 0.069 0.931 35 H 0.096 0.904 36 H 0.075 0.925 37 H 0.094 0.906 38 H 0.042 0.958 39 H 0.036 0.964 40 H 0.097 0.903 41 H 0.087 0.913 42 H 0.082 0.918 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.603 28.655 14.797 32.451 Note: The Mulliken population analysis charges presented below were not used in the solvation calculation but are provided for completeness. The chosen solvation model uses CM2 partial charges for calculating solvation energies. Net atomic charges, atomic populations, and dipole contributions using Mulliken population analysis Atom NO. Type Charge No. of electrons 1 O -0.424 6.424 2 C 0.308 3.692 3 C -0.176 4.176 4 C -0.105 4.105 5 C -0.078 4.078 6 C -0.103 4.103 7 C -0.115 4.115 8 C -0.123 4.123 9 C -0.078 4.078 10 C 0.240 3.760 11 O -0.365 6.365 12 O -0.402 6.402 13 C 0.009 3.991 14 N -0.344 5.344 15 C -0.005 4.005 16 C -0.070 4.070 17 N -0.158 5.158 18 C -0.143 4.143 19 N -0.275 5.275 20 N -0.181 5.181 21 N -0.182 5.182 22 N -0.255 5.255 23 C -0.078 4.078 24 C -0.010 4.010 25 H 0.115 0.885 26 H 0.119 0.881 27 H 0.119 0.881 28 H 0.113 0.887 29 H 0.180 0.820 30 H 0.170 0.830 31 H 0.177 0.823 32 H 0.194 0.806 33 H 0.085 0.915 34 H 0.086 0.914 35 H 0.114 0.886 36 H 0.094 0.906 37 H 0.113 0.887 38 H 0.061 0.939 39 H 0.054 0.946 40 H 0.115 0.885 41 H 0.105 0.895 42 H 0.100 0.900 Dipole moment (debyes) X Y Z Total from point charges -3.802 27.675 15.028 31.721 hybrid contribution -0.350 0.510 -1.301 1.440 sum -4.152 28.185 13.727 31.624 Atomic orbital electron populations 1.90682 1.13836 1.87325 1.50600 1.20396 0.87866 0.85102 0.75865 1.21677 0.99114 0.91805 1.04973 1.20458 0.96746 0.86929 1.06402 1.20653 0.99743 1.00040 0.87389 1.21236 0.99307 0.95015 0.94768 1.21493 0.95891 0.95118 0.99002 1.21079 1.00942 1.01049 0.89185 1.23340 0.96297 0.89775 0.98368 1.30718 1.00802 0.85425 0.59016 1.93473 1.79115 1.37792 1.26150 1.94979 1.78198 1.37918 1.29133 1.20580 0.98889 0.94874 0.84737 1.48231 1.07374 1.06061 1.72685 1.21832 0.97298 0.82086 0.99309 1.22270 0.87061 1.00831 0.96798 1.58406 1.04281 1.06367 1.46705 1.23921 0.90085 1.02427 0.97910 1.75118 1.30209 1.13125 1.09063 1.77848 0.95593 1.21618 1.23062 1.77903 1.18524 1.13640 1.08124 1.74982 1.17656 1.15279 1.17568 1.22473 1.00701 0.88228 0.96433 1.21960 0.78869 1.00081 1.00097 0.88506 0.88115 0.88123 0.88702 0.81958 0.83044 0.82275 0.80595 0.91461 0.91376 0.88604 0.90638 0.88750 0.93919 0.94576 0.88474 0.89518 0.90006 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 148. Note: The number of geometries may not correspond to the number of cycles due to rejected geometry changes. In the following table subtotal= G_P + SS G_CDS. Atom Chem. CM2 G_P Area Sigma k SS G_CDS Subtotal M number symbol chg. (kcal) (Ang**2) cal/(Ang**2) (kcal) (kcal) value 1 O -0.55 -9.41 15.43 5.56 0.09 -9.32 16 2 C 0.52 7.40 7.71 -10.99 -0.08 7.31 16 3 C -0.14 -1.39 4.05 -27.88 -0.11 -1.50 16 4 C -0.07 -0.65 4.62 -27.88 -0.13 -0.77 16 5 C -0.08 -0.58 5.16 -104.37 -0.54 -1.12 16 6 C -0.09 -0.33 9.68 -39.59 -0.38 -0.71 16 7 C -0.10 -0.24 10.04 -39.48 -0.40 -0.64 16 8 C -0.10 -0.39 10.04 -39.63 -0.40 -0.78 16 9 C -0.08 -0.59 6.31 -104.35 -0.66 -1.25 16 10 C 0.26 2.58 9.97 -38.81 -0.39 2.19 16 11 O -0.53 -8.75 17.75 -56.57 -1.00 -9.75 16 12 O -0.46 -7.33 15.05 -56.57 -0.85 -8.18 16 13 C 0.09 0.91 7.74 35.92 0.28 1.19 16 14 N -0.61 -8.97 3.01 -172.44 -0.52 -9.49 16 15 C 0.12 1.87 6.60 -3.60 -0.02 1.84 16 16 C 0.06 1.19 5.06 -3.70 -0.02 1.17 16 17 N -0.43 -9.71 4.68 -174.73 -0.82 -10.53 16 18 C 0.23 6.42 7.49 -321.26 -2.40 4.02 16 19 N -0.41 -12.43 11.49 29.97 0.34 -12.09 16 20 N -0.19 -6.07 13.45 60.35 0.81 -5.26 16 21 N -0.19 -6.07 13.45 60.35 0.81 -5.26 16 22 N -0.39 -11.79 12.18 29.97 0.37 -11.42 16 23 C 0.05 0.96 5.54 -3.68 -0.02 0.94 16 24 C 0.11 1.52 6.51 -3.58 -0.02 1.50 16 25 H 0.10 0.68 8.00 -51.93 -0.42 0.26 16 26 H 0.10 1.14 7.66 -51.93 -0.40 0.75 16 27 H 0.10 1.28 7.29 -51.93 -0.38 0.91 16 28 H 0.09 0.76 8.01 -51.93 -0.42 0.35 16 29 H 0.16 0.21 8.06 -52.48 -0.42 -0.22 16 30 H 0.15 -0.09 8.06 -52.49 -0.42 -0.51 16 31 H 0.16 0.13 8.06 -52.49 -0.42 -0.29 16 32 H 0.36 5.06 9.30 45.56 0.42 5.49 16 33 H 0.07 0.56 8.14 -51.93 -0.42 0.14 16 34 H 0.07 0.58 8.14 -51.93 -0.42 0.16 16 35 H 0.10 1.52 7.06 -51.93 -0.37 1.15 16 36 H 0.08 1.11 8.14 -51.93 -0.42 0.69 16 37 H 0.09 1.97 7.87 -51.93 -0.41 1.56 16 38 H 0.04 0.93 8.14 -51.93 -0.42 0.51 16 39 H 0.04 0.73 8.14 -51.93 -0.42 0.31 16 40 H 0.10 1.88 7.85 -51.93 -0.41 1.47 16 41 H 0.09 0.90 6.02 -51.93 -0.31 0.59 16 42 H 0.08 1.00 8.14 -51.93 -0.42 0.58 16 LS Contribution 355.10 15.07 5.35 5.35 Total: -1.00 -41.49 355.10 -7.21 -48.69 By element: Atomic # 1 Polarization: 20.36 SS G_CDS: -6.49 Total: 13.88 kcal Atomic # 6 Polarization: 18.68 SS G_CDS: -5.30 Total: 13.38 kcal Atomic # 7 Polarization: -55.04 SS G_CDS: 1.00 Total: -54.05 kcal Atomic # 8 Polarization: -25.49 SS G_CDS: -1.77 Total: -27.26 kcal Total LS contribution 5.35 Total: 5.35 kcal Total: -41.49 -7.21 -48.69 kcal The number of atoms in the molecule is 42 The average number of expansion shells was 16.00 The maximum number of expansion shells was 16 The minimum number of expansion shells was 16 **** NOTA BENE **** This is the net solvation energy for this exact molecular structure (nuclear and electronic)! The standard-state solvation energy should be obtained as the difference between the heat of formation plus delta-G solvation for the relaxed solvated system and that for the relaxed gas-phase system. REAL300019936554.mol2 43 1SCF run This is a breakdown of the solvation energy calculated without geometric relaxation in solution: (1) E-EN(sol) electronic-nuclear energy of solute 229.020 kcal (2) G-P(sol) polarization free energy of solvation -41.486 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 187.535 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.209 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.694 kcal (6) G-S(sol) free energy of system = (1) + (5) 180.326 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 11.27 seconds